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ENAMINE-ZINC05937909

 MMsINC code: MMs01646926
Type: Neutral
Formula: C22H27N5O4
SMILES:   o1nc(-c2ccccc2)c(C(=O)N(CCCC)C=2C(=O)NC(=O)N(CCC)C=2N)c1C
InChI:   InChI=1/C22H27N5O4/c1-4-6-13-26(18-19(23)27(12-5-2)22(30)24-20(18)28)21(29)16-14(3)31-25-17(16)15-10-8-7-9-11-15/h7-11H,4-6,12-13,23H2,1-3H3,(H,24,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.489 g/mol  logS: -5.18131  SlogP: 2.98192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202536  Sterimol/B1: 2.40964  Sterimol/B2: 2.66561  Sterimol/B3: 6.86991
  Sterimol/B4: 9.54109  Sterimol/L: 14.9141 
 
 Surface and Volume Properties
  Accessible surface: 665.81  Positive charged surface: 406.509  Negative charged surface: 259.301  Volume: 404.25
  Hydrophobic surface: 458.604  Hydrophilic surface: 207.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.